Structure Database (LMSD)

Common Name
7,8-epoxy-17S-HDHA
Systematic Name
7,8-epoxy-17S-hydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid
Synonyms
LM ID
LMFA04000013
Formula
C22H30O4
Exact Mass
Calculate m/z
358.21441
Sum Composition
FA 22:7;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Other Docosanoids [FA0400]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
BOFBVWROGCPAFH-VEYGSZKMSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20?,21?/m0/s1
SMILES (Click to copy)
C(CC/C=C\CC1OC1/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CC)(=O)O

Other Databases

CHEBI ID
134608
PubChem CID
16061140

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 393.48
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.37
Molar Refractivity 107.44

Admin

Created at
-
Updated at
-